ID: ALA4076217
PubChem CID: 137652525
Max Phase: Preclinical
Molecular Formula: C36H44O16
Molecular Weight: 732.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C/C(=O)O[C@H]2C[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@@H]2CC[C@@]2(O)C(=O)O[C@H](c4ccoc4)C[C@@]32C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C36H44O16/c1-17(38)48-24-13-22(20-8-10-36(45)34(44)52-25(19-9-11-47-16-19)14-35(36,2)28(20)29(24)40)49-27(39)7-5-18-4-6-21(23(12-18)46-3)50-33-32(43)31(42)30(41)26(15-37)51-33/h4-7,9,11-12,16,20,22,24-26,28-33,37,40-43,45H,8,10,13-15H2,1-3H3/b7-5+/t20-,22+,24+,25+,26-,28+,29+,30-,31+,32-,33-,35+,36-/m1/s1
Standard InChI Key: ZEQYXKUYQUOTKQ-DCZGBOGVSA-N
Molfile:
RDKit 2D
54 59 0 0 0 0 0 0 0 0999 V2000
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20.9495 -11.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6508 -12.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6508 -10.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3479 -11.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3468 -11.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0432 -12.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7476 -11.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0496 -10.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7470 -11.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4524 -10.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4615 -9.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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23.0535 -9.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7726 -8.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4365 -8.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1963 -7.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3832 -7.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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23.0430 -11.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3410 -10.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3389 -12.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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20.2278 -13.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5162 -13.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8124 -13.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8234 -12.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1204 -11.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4079 -12.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4028 -12.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1064 -13.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1285 -10.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4248 -10.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7035 -11.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9925 -12.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2936 -11.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5847 -12.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5739 -12.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2781 -13.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9931 -12.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8819 -11.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2687 -14.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8614 -13.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6984 -13.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8916 -10.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
2 3 1 0
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5 4 1 0
5 6 1 0
5 9 1 0
6 7 1 0
7 8 1 0
8 10 1 0
9 10 1 0
9 14 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 2 0
19 15 1 0
13 15 1 1
10 20 1 1
9 21 1 1
5 22 1 6
6 23 1 1
11 24 2 0
3 25 1 1
4 26 1 6
1 27 1 6
27 28 1 0
28 29 1 0
28 30 2 0
25 31 1 0
31 32 2 0
31 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 35 1 0
37 41 1 0
41 42 1 0
38 43 1 0
44 43 1 1
44 45 1 0
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46 50 1 1
48 51 1 1
47 52 1 6
49 53 1 6
50 54 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 732.73 | Molecular Weight (Monoisotopic): 732.2629 | AlogP: 0.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 241.11 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.79 | CX Basic pKa: ┄ | CX LogP: 0.31 | CX LogD: 0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.12 | Np Likeness Score: 2.33 |
| 1. Jiang H, Zhang GJ, Liu YF, Wang HS, Liang D.. (2017) Clerodane Diterpenoid Glucosides from the Stems of Tinospora sinensis., 80 (4): [PMID:28358196] [10.1021/acs.jnatprod.6b00976] |
Source(1):